3-ethyl-2-hydrazinyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 28487
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1(c(nc2c(c1=O)cccc2)NN)CC
• Canonical SMILES: NNc1nc2ccccc2c(=O)n1CC
• InChI: InChI=1S/C10H12N4O/c1-2-14-9(15)7-5-3-4-6-8(7)12-10(14)13-11/h3-6H,2,11H2,1H3,(H,12,13)
• InChIKey: ZKNOQPRLOBSOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-hydrazinyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-ethyl-2-hydrazinylquinazolin-4-one
• Synonyms: 3-Ethyl-2-hydrazinoquinazolin-4(3H)-one

Database IDs

• CAS Number: 86662-57-9
• MDL Number: MFCD01896590
• PubChem SID: 160991794
• PubChem CID: 4962014

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5027857
• LogD (pH = 7.4): 0.83981705
• Log P: 0.8459033
• Molar Refractivity: 70.8109 cm^3
• Polarizability: 21.234606 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%